Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802000569/br6041sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536802000569/br6041Isup2.hkl |
Data collection: XSCANS (Bruker, 1996); cell refinement: XSCANS; data reduction: SHELXTL (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
BaAuSb | Dx = 8.342 Mg m−3 |
Mr = 456.06 | Mo Kα radiation, λ = 0.71073 Å |
Hexagonal, P63/mmc | Cell parameters from 48 reflections |
Hall symbol: -P 6c 2c | θ = 4.4–14.0° |
a = 4.7461 (6) Å | µ = 58.13 mm−1 |
c = 9.3075 (11) Å | T = 293 K |
V = 181.57 (4) Å3 | Irregular, grey |
Z = 2 | 0.10 × 0.05 × 0.05 mm |
F(000) = 372 |
Bruker P4 diffractometer | Rint = 0.075 |
2θ/ω scans | θmax = 25.9°, θmin = 4.4° |
Absorption correction: ψ scan (North et al., 1968) | h = −1→5 |
Tmin = 0.030, Tmax = 0.055 | k = −5→1 |
412 measured reflections | l = −11→1 |
89 independent reflections | 3 standard reflections every 97 reflections |
78 reflections with I > 2σ(I) | intensity decay: none |
Refinement on F2 | 0 restraints |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.0422P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.033 | (Δ/σ)max < 0.001 |
wR(F2) = 0.082 | Δρmax = 1.74 e Å−3 |
S = 1.14 | Δρmin = −2.04 e Å−3 |
89 reflections | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
8 parameters | Extinction coefficient: 0.028 (3) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
x | y | z | Uiso*/Ueq | ||
Ba | 0 | 0 | 0 | 0.0073 (7) | |
Au | 0.3333 | 0.6667 | 0.25 | 0.0118 (7) | |
Sb | 0.3333 | 0.6667 | 0.75 | 0.0062 (7) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ba | 0.0078 (10) | 0.0078 (10) | 0.0064 (12) | 0.0039 (5) | 0 | 0 |
Au | 0.0105 (8) | 0.0105 (8) | 0.0144 (9) | 0.0052 (4) | 0 | 0 |
Sb | 0.0042 (9) | 0.0042 (9) | 0.0103 (11) | 0.0021 (4) | 0 | 0 |
Ba—Sbi | 3.5948 (3) | Au—Baxii | 3.5948 (3) |
Ba—Sbii | 3.5948 (3) | Au—Baxiii | 3.5948 (3) |
Ba—Sbiii | 3.5948 (3) | Au—Baxiv | 3.5948 (3) |
Ba—Sbiv | 3.5948 (3) | Au—Baxv | 3.5948 (3) |
Ba—Auv | 3.5948 (3) | Sb—Auxi | 2.7402 (3) |
Ba—Auvi | 3.5948 (3) | Sb—Auiii | 2.7402 (4) |
Ba—Sbvii | 3.5948 (3) | Sb—Aui | 2.7402 (3) |
Ba—Sbviii | 3.5948 (3) | Sb—Baxvi | 3.5948 (3) |
Ba—Auix | 3.5948 (3) | Sb—Baxiv | 3.5948 (3) |
Ba—Aux | 3.5948 (3) | Sb—Baxvii | 3.5948 (3) |
Au—Sbxi | 2.7402 (3) | Sb—Baxviii | 3.5948 (3) |
Au—Sbiii | 2.7402 (4) | Sb—Baxii | 3.5948 (3) |
Au—Sbi | 2.7402 (3) | ||
Sbi—Ba—Au | 44.807 (3) | Sbxi—Au—Baxii | 67.597 (2) |
Au—Ba—Sbii | 135.193 (3) | Sbiii—Au—Baxii | 139.663 (5) |
Sbi—Ba—Auxix | 135.193 (3) | Sbi—Au—Baxii | 67.597 (2) |
Sbii—Ba—Auxix | 44.807 (3) | Ba—Au—Baxii | 135.193 (3) |
Sbi—Ba—Sbiii | 82.619 (7) | Sbxi—Au—Baxiii | 67.597 (2) |
Au—Ba—Sbiii | 44.807 (3) | Sbiii—Au—Baxiii | 67.597 (2) |
Sbii—Ba—Sbiii | 97.381 (7) | Sbi—Au—Baxiii | 139.663 (5) |
Auxix—Ba—Sbiii | 135.193 (3) | Ba—Au—Baxiii | 82.619 (7) |
Sbi—Ba—Sbiv | 97.381 (7) | Baxii—Au—Baxiii | 135.193 (3) |
Au—Ba—Sbiv | 135.193 (3) | Sbxi—Au—Baxiv | 67.597 (2) |
Sbii—Ba—Sbiv | 82.619 (7) | Sbiii—Au—Baxiv | 67.597 (2) |
Auxix—Ba—Sbiv | 44.807 (3) | Sbi—Au—Baxiv | 139.663 (5) |
Sbi—Ba—Auv | 135.193 (3) | Ba—Au—Baxiv | 135.193 (3) |
Au—Ba—Auv | 97.381 (7) | Baxii—Au—Baxiv | 82.619 (7) |
Sbii—Ba—Auv | 44.807 (3) | Baxiii—Au—Baxiv | 80.674 (10) |
Auxix—Ba—Auv | 82.619 (7) | Sbxi—Au—Baxx | 139.663 (5) |
Sbiii—Ba—Auv | 80.674 (10) | Sbiii—Au—Baxx | 67.597 (2) |
Sbiv—Ba—Auv | 99.326 (10) | Sbi—Au—Baxx | 67.597 (2) |
Sbi—Ba—Auvi | 44.807 (3) | Ba—Au—Baxx | 80.674 (10) |
Au—Ba—Auvi | 82.619 (7) | Baxii—Au—Baxx | 82.619 (7) |
Sbii—Ba—Auvi | 135.193 (3) | Baxiii—Au—Baxx | 135.193 (3) |
Auxix—Ba—Auvi | 97.381 (7) | Baxiv—Au—Baxx | 82.619 (7) |
Sbiii—Ba—Auvi | 99.326 (10) | Sbxi—Au—Baxv | 67.597 (2) |
Sbiv—Ba—Auvi | 80.674 (10) | Sbiii—Au—Baxv | 139.663 (5) |
Sbi—Ba—Sbvii | 82.619 (7) | Sbi—Au—Baxv | 67.597 (2) |
Au—Ba—Sbvii | 99.326 (10) | Ba—Au—Baxv | 82.619 (7) |
Sbii—Ba—Sbvii | 97.381 (7) | Baxii—Au—Baxv | 80.674 (10) |
Auxix—Ba—Sbvii | 80.674 (10) | Baxiii—Au—Baxv | 82.619 (7) |
Sbiii—Ba—Sbvii | 82.619 (7) | Baxiv—Au—Baxv | 135.193 (3) |
Sbiv—Ba—Sbvii | 97.381 (7) | Baxx—Au—Baxv | 135.193 (3) |
Auv—Ba—Sbvii | 135.193 (3) | Auxi—Sb—Auiii | 120 |
Auvi—Ba—Sbvii | 44.807 (3) | Auxi—Sb—Aui | 120 |
Sbi—Ba—Sbviii | 97.381 (7) | Auiii—Sb—Aui | 120 |
Au—Ba—Sbviii | 80.674 (10) | Auxi—Sb—Baxvi | 67.597 (2) |
Sbii—Ba—Sbviii | 82.619 (7) | Auiii—Sb—Baxvi | 139.663 (5) |
Auxix—Ba—Sbviii | 99.326 (10) | Aui—Sb—Baxvi | 67.597 (2) |
Sbiii—Ba—Sbviii | 97.381 (7) | Auxi—Sb—Baxx | 139.663 (5) |
Sbiv—Ba—Sbviii | 82.619 (7) | Auiii—Sb—Baxx | 67.597 (2) |
Auv—Ba—Sbviii | 44.807 (3) | Aui—Sb—Baxx | 67.597 (2) |
Auvi—Ba—Sbviii | 135.193 (3) | Baxvi—Sb—Baxx | 135.193 (3) |
Sbi—Ba—Auix | 99.326 (10) | Auxi—Sb—Baxiv | 67.597 (2) |
Au—Ba—Auix | 82.619 (7) | Auiii—Sb—Baxiv | 67.597 (2) |
Sbii—Ba—Auix | 80.674 (10) | Aui—Sb—Baxiv | 139.663 (5) |
Auxix—Ba—Auix | 97.381 (7) | Baxvi—Sb—Baxiv | 135.193 (3) |
Sbiii—Ba—Auix | 44.807 (3) | Baxx—Sb—Baxiv | 82.619 (7) |
Sbiv—Ba—Auix | 135.193 (3) | Auxi—Sb—Baxvii | 67.597 (2) |
Auv—Ba—Auix | 97.381 (7) | Auiii—Sb—Baxvii | 67.597 (2) |
Auvi—Ba—Auix | 82.619 (7) | Aui—Sb—Baxvii | 139.663 (5) |
Sbvii—Ba—Auix | 44.807 (3) | Baxvi—Sb—Baxvii | 82.619 (7) |
Sbviii—Ba—Auix | 135.193 (3) | Baxx—Sb—Baxvii | 135.193 (3) |
Sbi—Ba—Aux | 80.674 (10) | Baxiv—Sb—Baxvii | 80.674 (10) |
Au—Ba—Aux | 97.381 (7) | Auxi—Sb—Baxviii | 139.663 (5) |
Sbii—Ba—Aux | 99.326 (10) | Auiii—Sb—Baxviii | 67.597 (2) |
Auxix—Ba—Aux | 82.619 (7) | Aui—Sb—Baxviii | 67.597 (2) |
Sbiii—Ba—Aux | 135.193 (3) | Baxvi—Sb—Baxviii | 82.619 (7) |
Sbiv—Ba—Aux | 44.807 (3) | Baxx—Sb—Baxviii | 80.674 (10) |
Auv—Ba—Aux | 82.619 (7) | Baxiv—Sb—Baxviii | 135.193 (3) |
Auvi—Ba—Aux | 97.381 (7) | Baxvii—Sb—Baxviii | 82.619 (7) |
Sbvii—Ba—Aux | 135.193 (3) | Auxi—Sb—Baxii | 67.597 (2) |
Sbviii—Ba—Aux | 44.807 (3) | Auiii—Sb—Baxii | 139.663 (5) |
Sbxi—Au—Sbiii | 120 | Aui—Sb—Baxii | 67.597 (2) |
Sbxi—Au—Sbi | 120 | Baxvi—Sb—Baxii | 80.674 (10) |
Sbiii—Au—Sbi | 120 | Baxx—Sb—Baxii | 82.619 (7) |
Sbxi—Au—Ba | 139.663 (5) | Baxiv—Sb—Baxii | 82.619 (7) |
Sbiii—Au—Ba | 67.597 (2) | Baxvii—Sb—Baxii | 135.193 (3) |
Sbi—Au—Ba | 67.597 (2) | Baxviii—Sb—Baxii | 135.193 (3) |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) x−1, y−1, z−1; (iii) −x, −y+1, −z+1; (iv) x, y−1, z−1; (v) −x, −y+1, −z; (vi) x, y−1, z; (vii) −x, −y, −z+1; (viii) x, y, z−1; (ix) x−1, y−1, z; (x) −x+1, −y+1, −z; (xi) −x+1, −y+2, −z+1; (xii) −x+1, −y+1, z+1/2; (xiii) x, y+1, z; (xiv) −x, −y+1, z+1/2; (xv) x+1, y+1, z; (xvi) x+1, y+1, z+1; (xvii) x, y+1, z+1; (xviii) x, y, z+1; (xix) −x, −y, −z; (xx) −x, −y, z+1/2. |